Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0102120019
Common NameThujone (W)
Systematic Name-
Synonyms-
Exact Mass
152.1201 (neutral)    Calculate m/z:
FormulaC10H16O
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC10 isoprenoids (monoterpenes) [PR0102]
Class Level 4Bicyclic monoterpenoids [PR010212]
PubChem CID261491
KEGG IDC09906
HMDB IDHMDB0036115
CHEBI ID9577
InChIKeyUSMNOWBWPHYOEA-MRTMQBJTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m1/
s1
SMILES[C@]12(C(C)C)CC([C@H](C)[C@@]1([H])C2)=O
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms11Rings2Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
162.99Topological Polar
Surface Area
17.07Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP2.26Molar
Refractivity
44.17